1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol

C11H14N2O5S — CID 63105522

IUPAC1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CC(O)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N2O5S/c1-7-3-10(4-11(8(7)2)13(15)16)19(17,18)12-5-9(14)6-12/h3-4,9,14H,5-6H2,1-2H3
InChIKeyAXBLNQNOTLWGRT-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.58
Rot. Bonds3

About 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol

1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol (PubChem CID 63105522) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol.

Molecular Properties

Compound Name1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
PubChem CID63105522
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CC(O)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N2O5S/c1-7-3-10(4-11(8(7)2)13(15)16)19(17,18)12-5-9(14)6-12/h3-4,9,14H,5-6H2,1-2H3
InChIKeyAXBLNQNOTLWGRT-UHFFFAOYSA-N
XLogP0.58
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286
[(2S)-1-(3,4-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260606
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
CID 79181850
1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63104765
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 115969886
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol?
The IUPAC name of 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol (CID 63105522) is 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol.
What is the SMILES notation for 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol?
The canonical SMILES for 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol is Cc1cc(S(=O)(=O)N2CC(O)C2)cc([N+](=O)[O-])c1C.
What is the InChIKey of 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol?
The InChIKey is AXBLNQNOTLWGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7-3-10(4-11(8(7)2)13(15)16)19(17,18)12-5-9(14)6-12/h3-4,9,14H,5-6H2,1-2H3.
What are the key properties of 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol?
1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol has a molecular weight of 286.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol is sourced from PubChem (CID 63105522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).